USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 91 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 341 LYS NZ :NH3+ -150:sc= -0.316 (180deg=-2.28!) USER MOD Single : A 343 ASN : amide:sc= -0.964 K(o=-0.96,f=0.023!) USER MOD Single : A 345 LYS NZ :NH3+ -136:sc= -0.321 (180deg=-2.41!) USER MOD Single : A 347 CYS SG : rot 137:sc= 0.0649 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 340 -5.979 -2.543 -2.472 1.00 0.00 N ATOM 2 CA ILE A 340 -6.519 -1.211 -2.078 1.00 0.00 C ATOM 3 C ILE A 340 -5.378 -0.318 -1.541 1.00 0.00 C ATOM 4 O ILE A 340 -5.000 0.653 -2.192 1.00 0.00 O ATOM 5 CB ILE A 340 -7.779 -1.335 -1.136 1.00 0.00 C ATOM 6 CG1 ILE A 340 -8.967 -2.209 -1.704 1.00 0.00 C ATOM 7 CG2 ILE A 340 -8.342 0.073 -0.734 1.00 0.00 C ATOM 8 CD1 ILE A 340 -8.754 -3.731 -1.778 1.00 0.00 C ATOM 0 HA ILE A 340 -6.910 -0.701 -2.958 1.00 0.00 H new ATOM 0 HB ILE A 340 -7.390 -1.862 -0.264 1.00 0.00 H new ATOM 0 HG12 ILE A 340 -9.847 -2.022 -1.089 1.00 0.00 H new ATOM 0 HG13 ILE A 340 -9.198 -1.852 -2.708 1.00 0.00 H new ATOM 0 HG21 ILE A 340 -9.209 -0.053 -0.085 1.00 0.00 H new ATOM 0 HG22 ILE A 340 -7.572 0.635 -0.205 1.00 0.00 H new ATOM 0 HG23 ILE A 340 -8.637 0.617 -1.632 1.00 0.00 H new ATOM 0 HD11 ILE A 340 -9.647 -4.204 -2.186 1.00 0.00 H new ATOM 0 HD12 ILE A 340 -7.902 -3.948 -2.422 1.00 0.00 H new ATOM 0 HD13 ILE A 340 -8.561 -4.120 -0.778 1.00 0.00 H new ATOM 19 N LYS A 341 -4.841 -0.632 -0.326 1.00 0.00 N ATOM 20 CA LYS A 341 -3.787 0.059 0.445 1.00 0.00 C ATOM 21 C LYS A 341 -2.539 -0.854 0.601 1.00 0.00 C ATOM 22 O LYS A 341 -1.411 -0.425 0.372 1.00 0.00 O ATOM 23 CB LYS A 341 -4.382 0.587 1.805 1.00 0.00 C ATOM 24 CG LYS A 341 -3.678 1.796 2.489 1.00 0.00 C ATOM 25 CD LYS A 341 -2.439 1.454 3.361 1.00 0.00 C ATOM 26 CE LYS A 341 -1.731 2.637 4.040 1.00 0.00 C ATOM 27 NZ LYS A 341 -0.950 3.426 3.083 1.00 0.00 N ATOM 0 H LYS A 341 -5.173 -1.454 0.178 1.00 0.00 H new ATOM 0 HA LYS A 341 -3.435 0.938 -0.094 1.00 0.00 H new ATOM 0 HB2 LYS A 341 -5.422 0.861 1.631 1.00 0.00 H new ATOM 0 HB3 LYS A 341 -4.385 -0.242 2.513 1.00 0.00 H new ATOM 0 HG2 LYS A 341 -3.370 2.498 1.714 1.00 0.00 H new ATOM 0 HG3 LYS A 341 -4.408 2.310 3.114 1.00 0.00 H new ATOM 0 HD2 LYS A 341 -2.750 0.752 4.135 1.00 0.00 H new ATOM 0 HD3 LYS A 341 -1.713 0.936 2.734 1.00 0.00 H new ATOM 0 HE2 LYS A 341 -2.471 3.277 4.520 1.00 0.00 H new ATOM 0 HE3 LYS A 341 -1.074 2.265 4.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 341 -0.134 3.851 3.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 341 -0.615 2.809 2.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 341 -1.547 4.179 2.685 1.00 0.00 H new ATOM 41 N GLU A 342 -2.750 -2.164 0.939 1.00 0.00 N ATOM 42 CA GLU A 342 -1.853 -3.325 1.089 1.00 0.00 C ATOM 43 C GLU A 342 -0.966 -3.650 -0.151 1.00 0.00 C ATOM 44 O GLU A 342 0.255 -3.708 -0.025 1.00 0.00 O ATOM 45 CB GLU A 342 -2.690 -4.542 1.635 1.00 0.00 C ATOM 46 CG GLU A 342 -3.827 -5.174 0.753 1.00 0.00 C ATOM 47 CD GLU A 342 -4.592 -4.212 -0.146 1.00 0.00 C ATOM 48 OE1 GLU A 342 -5.291 -3.277 0.326 1.00 0.00 O ATOM 49 OE2 GLU A 342 -4.403 -4.309 -1.384 1.00 0.00 O ATOM 0 H GLU A 342 -3.706 -2.458 1.140 1.00 0.00 H new ATOM 0 HA GLU A 342 -1.091 -3.066 1.824 1.00 0.00 H new ATOM 0 HB2 GLU A 342 -1.985 -5.338 1.874 1.00 0.00 H new ATOM 0 HB3 GLU A 342 -3.146 -4.227 2.574 1.00 0.00 H new ATOM 0 HG2 GLU A 342 -3.385 -5.949 0.128 1.00 0.00 H new ATOM 0 HG3 GLU A 342 -4.540 -5.666 1.414 1.00 0.00 H new ATOM 56 N ASN A 343 -1.549 -3.749 -1.395 1.00 0.00 N ATOM 57 CA ASN A 343 -0.896 -3.937 -2.715 1.00 0.00 C ATOM 58 C ASN A 343 0.174 -2.889 -3.176 1.00 0.00 C ATOM 59 O ASN A 343 0.778 -3.036 -4.236 1.00 0.00 O ATOM 60 CB ASN A 343 -1.990 -4.206 -3.837 1.00 0.00 C ATOM 61 CG ASN A 343 -2.727 -2.986 -4.416 1.00 0.00 C ATOM 62 OD1 ASN A 343 -3.842 -2.629 -4.034 1.00 0.00 O ATOM 63 ND2 ASN A 343 -2.117 -2.338 -5.433 1.00 0.00 N ATOM 0 H ASN A 343 -2.563 -3.694 -1.493 1.00 0.00 H new ATOM 0 HA ASN A 343 -0.271 -4.816 -2.559 1.00 0.00 H new ATOM 0 HB2 ASN A 343 -1.505 -4.729 -4.661 1.00 0.00 H new ATOM 0 HB3 ASN A 343 -2.736 -4.885 -3.424 1.00 0.00 H new ATOM 0 HD21 ASN A 343 -2.580 -1.551 -5.887 1.00 0.00 H new ATOM 0 HD22 ASN A 343 -1.193 -2.636 -5.747 1.00 0.00 H new ATOM 70 N LEU A 344 0.369 -1.794 -2.392 1.00 0.00 N ATOM 71 CA LEU A 344 1.334 -0.700 -2.526 1.00 0.00 C ATOM 72 C LEU A 344 2.112 -0.452 -1.207 1.00 0.00 C ATOM 73 O LEU A 344 3.323 -0.243 -1.269 1.00 0.00 O ATOM 74 CB LEU A 344 0.743 0.581 -3.215 1.00 0.00 C ATOM 75 CG LEU A 344 -0.483 1.299 -2.579 1.00 0.00 C ATOM 76 CD1 LEU A 344 -0.586 2.752 -3.081 1.00 0.00 C ATOM 77 CD2 LEU A 344 -1.816 0.577 -2.854 1.00 0.00 C ATOM 0 H LEU A 344 -0.215 -1.654 -1.567 1.00 0.00 H new ATOM 0 HA LEU A 344 2.091 -1.025 -3.240 1.00 0.00 H new ATOM 0 HB2 LEU A 344 1.548 1.313 -3.288 1.00 0.00 H new ATOM 0 HB3 LEU A 344 0.468 0.306 -4.233 1.00 0.00 H new ATOM 0 HG LEU A 344 -0.313 1.283 -1.503 1.00 0.00 H new ATOM 0 HD11 LEU A 344 -1.450 3.235 -2.624 1.00 0.00 H new ATOM 0 HD12 LEU A 344 0.319 3.296 -2.810 1.00 0.00 H new ATOM 0 HD13 LEU A 344 -0.700 2.755 -4.165 1.00 0.00 H new ATOM 0 HD21 LEU A 344 -2.631 1.127 -2.384 1.00 0.00 H new ATOM 0 HD22 LEU A 344 -1.986 0.524 -3.929 1.00 0.00 H new ATOM 0 HD23 LEU A 344 -1.775 -0.432 -2.443 1.00 0.00 H new ATOM 89 N LYS A 345 1.478 -0.523 0.010 1.00 0.00 N ATOM 90 CA LYS A 345 2.076 -0.484 1.374 1.00 0.00 C ATOM 91 C LYS A 345 3.016 -1.667 1.715 1.00 0.00 C ATOM 92 O LYS A 345 4.023 -1.488 2.406 1.00 0.00 O ATOM 93 CB LYS A 345 0.959 -0.389 2.478 1.00 0.00 C ATOM 94 CG LYS A 345 1.361 0.176 3.877 1.00 0.00 C ATOM 95 CD LYS A 345 1.037 -0.725 5.104 1.00 0.00 C ATOM 96 CE LYS A 345 2.206 -1.510 5.758 1.00 0.00 C ATOM 97 NZ LYS A 345 2.767 -2.520 4.859 1.00 0.00 N ATOM 0 H LYS A 345 0.463 -0.615 0.057 1.00 0.00 H new ATOM 0 HA LYS A 345 2.696 0.412 1.366 1.00 0.00 H new ATOM 0 HB2 LYS A 345 0.153 0.231 2.086 1.00 0.00 H new ATOM 0 HB3 LYS A 345 0.549 -1.388 2.626 1.00 0.00 H new ATOM 0 HG2 LYS A 345 2.433 0.373 3.871 1.00 0.00 H new ATOM 0 HG3 LYS A 345 0.861 1.135 4.015 1.00 0.00 H new ATOM 0 HD2 LYS A 345 0.586 -0.096 5.871 1.00 0.00 H new ATOM 0 HD3 LYS A 345 0.279 -1.447 4.798 1.00 0.00 H new ATOM 0 HE2 LYS A 345 2.990 -0.812 6.052 1.00 0.00 H new ATOM 0 HE3 LYS A 345 1.852 -1.993 6.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 345 2.921 -3.405 5.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 345 2.106 -2.693 4.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 345 3.674 -2.181 4.479 1.00 0.00 H new ATOM 111 N ASP A 346 2.669 -2.907 1.266 1.00 0.00 N ATOM 112 CA ASP A 346 3.429 -4.167 1.374 1.00 0.00 C ATOM 113 C ASP A 346 4.154 -4.527 0.037 1.00 0.00 C ATOM 114 O ASP A 346 4.368 -5.687 -0.312 1.00 0.00 O ATOM 115 CB ASP A 346 2.512 -5.292 1.972 1.00 0.00 C ATOM 116 CG ASP A 346 2.083 -4.901 3.372 1.00 0.00 C ATOM 117 OD1 ASP A 346 1.098 -4.115 3.512 1.00 0.00 O ATOM 118 OD2 ASP A 346 2.838 -5.181 4.343 1.00 0.00 O ATOM 0 H ASP A 346 1.782 -3.052 0.784 1.00 0.00 H new ATOM 0 HA ASP A 346 4.250 -4.047 2.081 1.00 0.00 H new ATOM 0 HB2 ASP A 346 1.637 -5.438 1.339 1.00 0.00 H new ATOM 0 HB3 ASP A 346 3.049 -6.240 1.996 1.00 0.00 H new ATOM 123 N CYS A 347 4.571 -3.469 -0.732 1.00 0.00 N ATOM 124 CA CYS A 347 5.328 -3.434 -1.990 1.00 0.00 C ATOM 125 C CYS A 347 6.382 -2.305 -1.889 1.00 0.00 C ATOM 126 O CYS A 347 7.576 -2.603 -1.888 1.00 0.00 O ATOM 127 CB CYS A 347 4.402 -3.322 -3.251 1.00 0.00 C ATOM 128 SG CYS A 347 3.561 -4.898 -3.627 1.00 0.00 S ATOM 0 H CYS A 347 4.349 -2.520 -0.433 1.00 0.00 H new ATOM 0 HA CYS A 347 5.846 -4.382 -2.134 1.00 0.00 H new ATOM 0 HB2 CYS A 347 3.657 -2.544 -3.085 1.00 0.00 H new ATOM 0 HB3 CYS A 347 4.997 -3.015 -4.111 1.00 0.00 H new ATOM 0 HG CYS A 347 2.318 -4.665 -3.928 1.00 0.00 H new ATOM 134 N GLY A 348 5.973 -0.998 -1.779 1.00 0.00 N ATOM 135 CA GLY A 348 6.865 0.160 -1.564 1.00 0.00 C ATOM 136 C GLY A 348 6.365 1.500 -2.067 1.00 0.00 C ATOM 137 O GLY A 348 6.962 2.066 -2.983 1.00 0.00 O ATOM 0 H GLY A 348 4.990 -0.731 -1.841 1.00 0.00 H new ATOM 0 HA2 GLY A 348 7.059 0.247 -0.495 1.00 0.00 H new ATOM 0 HA3 GLY A 348 7.820 -0.051 -2.045 1.00 0.00 H new ATOM 141 N LEU A 349 5.264 2.056 -1.477 1.00 0.00 N ATOM 142 CA LEU A 349 4.728 3.400 -1.781 1.00 0.00 C ATOM 143 C LEU A 349 4.293 4.159 -0.502 1.00 0.00 C ATOM 144 O LEU A 349 5.067 4.973 -0.001 1.00 0.00 O ATOM 145 CB LEU A 349 3.672 3.353 -2.950 1.00 0.00 C ATOM 146 CG LEU A 349 3.081 4.693 -3.515 1.00 0.00 C ATOM 147 CD1 LEU A 349 4.138 5.780 -3.822 1.00 0.00 C ATOM 148 CD2 LEU A 349 2.225 4.447 -4.778 1.00 0.00 C ATOM 0 H LEU A 349 4.722 1.566 -0.766 1.00 0.00 H new ATOM 0 HA LEU A 349 5.535 4.016 -2.178 1.00 0.00 H new ATOM 0 HB2 LEU A 349 4.132 2.822 -3.784 1.00 0.00 H new ATOM 0 HB3 LEU A 349 2.834 2.745 -2.608 1.00 0.00 H new ATOM 0 HG LEU A 349 2.457 5.075 -2.707 1.00 0.00 H new ATOM 0 HD11 LEU A 349 3.642 6.671 -4.208 1.00 0.00 H new ATOM 0 HD12 LEU A 349 4.677 6.031 -2.909 1.00 0.00 H new ATOM 0 HD13 LEU A 349 4.840 5.405 -4.566 1.00 0.00 H new ATOM 0 HD21 LEU A 349 1.832 5.396 -5.142 1.00 0.00 H new ATOM 0 HD22 LEU A 349 2.841 3.989 -5.552 1.00 0.00 H new ATOM 0 HD23 LEU A 349 1.397 3.782 -4.533 1.00 0.00 H new ATOM 160 N PHE A 350 3.050 3.944 0.034 1.00 0.00 N ATOM 161 CA PHE A 350 2.481 4.631 1.204 1.00 0.00 C ATOM 162 C PHE A 350 1.775 3.663 2.189 1.00 0.00 C ATOM 163 O PHE A 350 1.638 4.009 3.399 1.00 0.00 O ATOM 164 CB PHE A 350 1.521 5.824 0.798 1.00 0.00 C ATOM 165 CG PHE A 350 0.025 5.523 0.638 1.00 0.00 C ATOM 166 CD1 PHE A 350 -0.466 4.368 -0.005 1.00 0.00 C ATOM 167 CD2 PHE A 350 -0.916 6.417 1.196 1.00 0.00 C ATOM 168 CE1 PHE A 350 -1.838 4.080 -0.032 1.00 0.00 C ATOM 169 CE2 PHE A 350 -2.292 6.149 1.140 1.00 0.00 C ATOM 170 CZ PHE A 350 -2.747 4.985 0.524 1.00 0.00 C ATOM 0 H PHE A 350 2.407 3.259 -0.363 1.00 0.00 H new ATOM 0 HA PHE A 350 3.334 5.059 1.731 1.00 0.00 H new ATOM 0 HB2 PHE A 350 1.625 6.607 1.549 1.00 0.00 H new ATOM 0 HB3 PHE A 350 1.881 6.236 -0.145 1.00 0.00 H new ATOM 0 HD1 PHE A 350 0.227 3.693 -0.485 1.00 0.00 H new ATOM 0 HD2 PHE A 350 -0.570 7.322 1.674 1.00 0.00 H new ATOM 0 HE1 PHE A 350 -2.191 3.163 -0.480 1.00 0.00 H new ATOM 0 HE2 PHE A 350 -2.997 6.843 1.573 1.00 0.00 H new ATOM 0 HZ PHE A 350 -3.806 4.781 0.476 1.00 0.00 H new TER 180 PHE A 350